Numerically tabulated atom-centered orbitals

Keywords Ab initio molecular dynamics simulations Always stable predictor-corrector algorithm Associated liquids Basis set Bom-Oppenheimer molecular dynamics simulations Car-Parrinello molecular dynamics simulations Catalysis Collective variable Discrete variable representation Dispersion Effective core potential Enhanced sampling Fictitious mass First-principles molecular dynamics simulations Free energy surface Hartree-Fock exchange Ionic liquids Linear scaling Metadynamics Nudged elastic band Numerically tabulated atom-centered orbitals Plane waves Pseudopotential Rare event Relativistic electronic structure Retention potential Self consistent field SHAKE algorithm ... 

Blum et al. suggested the application of numerically tabulated atom-centered orbitals (NAOs) in AIMD. These basis sets are implemented in the ab initio molecular simulations package FHI-aims. In benchmark calculations the authors showed an 0(N) scalability and a good parallelization [38]. 

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